bitertanol_RS_CONF12_gas

Title:	bitertanol_RS_CONF12_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210505
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C20H23N3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
bitertanol_RS_CONF12_gas
O	3.013328	2.410619	0.368240
O	1.086396	0.658596	0.897827
N	2.203260	-1.157428	-0.024464
N	2.107279	-1.871084	-1.151356
N	2.497094	-3.217272	0.597194
C	4.567794	0.853314	-0.542142
C	3.334148	1.046542	0.369799
C	2.060830	0.278640	-0.036027
C	5.170834	-0.547470	-0.390172
C	4.226141	1.104418	-2.012608
C	5.636275	1.859506	-0.092285
C	-0.238428	0.495655	0.618496
C	2.433536	-1.978774	1.011359
C	-1.116970	1.037983	1.550268
C	-0.737836	-0.156914	-0.500550
C	2.293946	-3.098659	-0.731437
C	-3.008689	0.291828	0.239148
C	-2.480528	0.935755	1.358638
C	-2.111455	-0.247707	-0.675725
C	-4.465318	0.182772	0.036542
C	-5.027322	0.374344	-1.225224
C	-5.314849	-0.116300	1.101105
C	-6.395377	0.268164	-1.417513
C	-6.683461	-0.219393	0.910746
C	-7.229583	-0.028452	-0.349834
H	3.620352	0.708348	1.381978
H	1.772143	0.551509	-1.055280
H	6.143387	-0.575054	-0.884259
H	5.339323	-0.808164	0.656923
H	4.571273	-1.331230	-0.848164
H	5.137105	1.086485	-2.613181
H	3.757453	2.077861	-2.159342
H	3.566318	0.335849	-2.419749
H	5.328393	2.891614	-0.243941
H	6.553070	1.696114	-0.661164
H	5.882995	1.734046	0.964752
H	2.270329	2.554162	0.960420
H	2.535401	-1.639807	2.030318
H	-0.723634	1.550224	2.418946
H	-0.092640	-0.624955	-1.231070
H	2.277189	-3.939402	-1.406743
H	-3.146827	1.389512	2.081328
H	-2.485860	-0.783444	-1.538781
H	-4.388755	0.633193	-2.060708
H	-4.897596	-0.296779	2.084016
H	-6.811823	0.426622	-2.403648
H	-7.324518	-0.460016	1.748705
H	-8.297963	-0.110570	-0.499236

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C7	1.401297
O1	H37	0.960900
O2	C8	1.402131
O2	C12	1.363721
N3	C8	1.443160
N3	C13	1.341852
N3	N4	1.337312
N4	C16	1.310770
N5	C16	1.349296
N5	C13	1.307459
C6	C7	1.546239
C6	C11	1.535072
C6	C9	1.532628
C6	C10	1.530376
C7	C8	1.541333
C7	H26	1.104896
C8	H27	1.093926
C9	H29	1.092135
C9	H28	1.091211
C9	H30	1.087892
C10	H33	1.091709
C10	H31	1.091268
C10	H32	1.090317
C11	H36	1.092675
C11	H35	1.091253
C11	H34	1.087675
C12	C14	1.390739
C12	C15	1.388351
C13	H38	1.078681
C14	C18	1.380747
C14	H39	1.082453
C15	C19	1.387717
C15	H40	1.081203
C16	H41	1.078503
C17	C20	1.474690
C17	C18	1.395297
C17	C19	1.390367
C18	H42	1.082650
C19	H43	1.082617
C20	C21	1.394490
C20	C22	1.394432
C21	C23	1.385577
C21	H44	1.082961
C22	C24	1.385627
C22	H45	1.082953
C23	C25	1.387018
C23	H46	1.082127
C24	C25	1.387000
C24	H47	1.082141
C25	H48	1.081897

Total SCF energy

	Value	Units
Total Energy	-1090.75848845	Eh
Nuclear Repulsion	2134.57847204	Eh
Electronic Energy	-3225.33696049	Eh
One Electron Energy	-5721.11462935	Eh
Two Electron Energy	2495.77766886	Eh
Potential Energy	-2176.77095564	Eh
Kinetic Energy	1086.01246719	Eh
Virial Ratio	2.00437014
Dispersion correction	-0.024472657	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.37892	-19.65189	-0.27297
y	6.84591	-6.32120	0.52471
z	-5.14231	5.37603	0.23373
μ [Debye]			1.61652

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1090.75848845	Eh
Final Single Point Energy	-1090.78296111
Nuclear Repulsion	2134.57847204	Eh
Dispersion correction	-0.024472657	Eh

Report data

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